DOI: 10.1039/d6ey00138f ISSN: 2753-801X
Nitrogen 2p – metal d band hybridization governs nitrogen reduction reaction on transition metal nitrides
Constantine Athanitis, Filip Grajkowski, Bilge YildizUsing DFT on rocksalt transition metal nitrides, we identify electronic descriptors based on N 2p –M d band hybridization that predict nitrogen reduction reaction energetics, revealing a band theory for efficient electrochemical ammonia catalysts.